(2S)-2-hydroxy-4-[(2-hydroxy-2-phenylacetyl)amino]butanoic acid

C12H15NO5 — CID 107834936

IUPAC(2S)-2-hydroxy-4-[(2-hydroxy-2-phenylacetyl)amino]butanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)C(O)c1ccccc1
InChIInChI=1S/C12H15NO5/c14-9(12(17)18)6-7-13-11(16)10(15)8-4-2-1-3-5-8/h1-5,9-10,14-15H,6-7H2,(H,13,16)(H,17,18)/t9-,10?/m0/s1
InChIKeyHOWGSSYPRMODQH-RGURZIINSA-N
MW253.25 g/mol
LogP-0.33
Rot. Bonds6

About (2S)-2-hydroxy-4-[(2-hydroxy-2-phenylacetyl)amino]butanoic acid

(2S)-2-hydroxy-4-[(2-hydroxy-2-phenylacetyl)amino]butanoic acid (PubChem CID 107834936) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[(2-hydroxy-2-phenylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[(2-hydroxy-2-phenylacetyl)amino]butanoic acid
PubChem CID107834936
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name(2S)-2-hydroxy-4-[(2-hydroxy-2-phenylacetyl)amino]butanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)C(O)c1ccccc1
InChIInChI=1S/C12H15NO5/c14-9(12(17)18)6-7-13-11(16)10(15)8-4-2-1-3-5-8/h1-5,9-10,14-15H,6-7H2,(H,13,16)(H,17,18)/t9-,10?/m0/s1
InChIKeyHOWGSSYPRMODQH-RGURZIINSA-N
XLogP-0.33
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-hydroxy-2-phenylacetyl)amino]-2-methylbutanoic acid
CID 80539222
4-[[(2R)-2-amino-2-phenylacetyl]amino]-2-hydroxybutanoic acid
CID 114006849
(2S)-4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-hydroxybutanoic acid
CID 107836300
(2S)-2-hydroxy-3-[(2-hydroxy-2-phenylacetyl)amino]propanoic acid
CID 107833828
N-butyl-2-hydroxy-2-phenylacetamide
CID 15353717
(2S)-2-hydroxy-2-phenyl-N-(2-phenylethyl)acetamide
CID 26793852
N-(cyanomethyl)-2-hydroxy-2-phenylacetamide
CID 103687126
N-(2-cyanoethyl)-2-hydroxy-2-phenylacetamide
CID 107168333
(2R)-2-hydroxy-N-[(2S)-2-hydroxy-2-phenylethyl]-2-phenylacetamide
CID 102071059
(2R)-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanoic acid
CID 14503812
3-[(2-hydroxy-2-phenylacetyl)amino]-2-methoxypropanoic acid
CID 114144281
4-[(2-tert-butylphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840119

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[(2-hydroxy-2-phenylacetyl)amino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[(2-hydroxy-2-phenylacetyl)amino]butanoic acid (CID 107834936) is (2S)-2-hydroxy-4-[(2-hydroxy-2-phenylacetyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[(2-hydroxy-2-phenylacetyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[(2-hydroxy-2-phenylacetyl)amino]butanoic acid is O=C(NCC[C@H](O)C(=O)O)C(O)c1ccccc1.
What is the InChIKey of (2S)-2-hydroxy-4-[(2-hydroxy-2-phenylacetyl)amino]butanoic acid?
The InChIKey is HOWGSSYPRMODQH-RGURZIINSA-N. The full InChI is InChI=1S/C12H15NO5/c14-9(12(17)18)6-7-13-11(16)10(15)8-4-2-1-3-5-8/h1-5,9-10,14-15H,6-7H2,(H,13,16)(H,17,18)/t9-,10?/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[(2-hydroxy-2-phenylacetyl)amino]butanoic acid?
(2S)-2-hydroxy-4-[(2-hydroxy-2-phenylacetyl)amino]butanoic acid has a molecular weight of 253.25 g/mol, XLogP of -0.33, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[(2-hydroxy-2-phenylacetyl)amino]butanoic acid is sourced from PubChem (CID 107834936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).